- 6 of 6 defined stereocentres
(6R)-3,5-Dideoxy-5-(glycoloylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]-beta-L-threo-hex-2-ulopyranosonic acid
C1[C@@H]([C@H]([C@@H](O[C@]1(C(=O)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O
InChI=1S/C11H19NO10/c13-2-5(16)8(18)9-7(12-6(17)3-14)4(15)1-11(21,22-9)10(19)20/h4-5,7-9,13-16,18,21H,1-3H2,(H,12,17)(H,19,20)/t4-,5+,7+,8+,9+,11+/m0/s1
FDJKUWYYUZCUJX-VTERZIIISA-N
CSID:8015977, http://www.chemspider.com/Chemical-Structure.8015977.html (accessed 15:00, Sep 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -5.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.06 (Adapted Stein & Brown method) Melting Pt (deg C): 271.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.99E-018 (Modified Grain method) Subcooled liquid VP: 1.04E-015 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1e+006 log Kow used: -5.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.517E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.72 (KowWin est) Log Kaw used: -17.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.367 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1379 Biowin2 (Non-Linear Model) : 0.8967 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3698 (days-weeks ) Biowin4 (Primary Survey Model) : 4.4535 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9816 Biowin6 (MITI Non-Linear Model): 0.7263 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2459 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.39E-013 Pa (1.04E-015 mm Hg) Log Koa (Koawin est ): 11.367 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16E+007 Octanol/air (Koa) model: 0.0571 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.821 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.1085 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.643 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -5.72 (estimated) Volatilization from Water: Henry LC: 2E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.28E+015 hours (2.2E+014 days) Half-Life from Model Lake : 5.76E+016 hours (2.4E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0113 3.29 1000 Water 34.6 208 1000 Soil 65.3 416 1000 Sediment 0.0599 1.87e+003 0 Persistence Time: 383 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight